logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC05000344

 MMsINC code: MMs00429366
Type: Neutral
Formula: C19H22N4O2
SMILES:   O(C)c1cc(ccc1)-c1nn(cc1C(=O)N1CCCCC1)CCC#N
InChI:   InChI=1/C19H22N4O2/c1-25-16-8-5-7-15(13-16)18-17(14-23(21-18)12-6-9-20)19(24)22-10-3-2-4-11-22/h5,7-8,13-14H,2-4,6,10-12H2,1H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=60.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -3.21407  SlogP: 3.36488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884197  Sterimol/B1: 3.22497  Sterimol/B2: 3.87373  Sterimol/B3: 5.00565
  Sterimol/B4: 9.94903  Sterimol/L: 15.3687 
 
 Surface and Volume Properties
  Accessible surface: 610.933  Positive charged surface: 432.464  Negative charged surface: 178.469  Volume: 335.875
  Hydrophobic surface: 470.373  Hydrophilic surface: 140.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.